N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1H-indole-5-carboxamide

• ChemBase编号: 739106
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)c1cc2c([nH]cc2)cc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C22H22N4O2/c1-14(25-22(27)17-4-9-21-16(12-17)10-11-23-21)20-13-24-26(15(20)2)18-5-7-19(28-3)8-6-18/h4-14,23H,1-3H3,(H,25,27)
• InChIKey: WYHLNLPJNXMRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1H-indole-5-carboxamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-1H-indole-5-carboxamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.910828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4149866
• LogD (pH = 7.4): 3.4150796
• Log P: 3.4150808
• 摩尔折射率: 110.1256 cm^3
• 极化性: 43.01429 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.91
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5